NCID-ZINC05103607

MMsINC code: MMs02439981

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₈
• SMILES: O1C(C)C(NC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C18H24N4O8/c1-8-14(20-10(3)24)15(29-11(4)25)16(30-12(5)26)17(28-8)22-7-6-13(19-9(2)23)21-18(22)27/h6-8,14-17H,1-5H3,(H,20,24)(H,19,21,23,27)/t8-,14-,15+,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=59.6258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.41 g/mol
• logS: -2.30691
• SlogP: -0.4168
• Reactive groups: 0

Topological Properties

• Globularity: 0.105701
• Sterimol/B1: 2.37447
• Sterimol/B2: 4.32507
• Sterimol/B3: 4.84822
• Sterimol/B4: 9.62318
• Sterimol/L: 18.3372

Surface and Volume Properties

• Accessible surface: 678.013
• Positive charged surface: 414.751
• Negative charged surface: 263.262
• Volume: 373.75
• Hydrophobic surface: 460.462
• Hydrophilic surface: 217.551

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1